4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine

C20H23N5OS — CID 146282506

IUPAC4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine
SMILESCCOc1ccc(-c2nnc(C34CC(N)C(C3)C4)n2-c2ccc(C)s2)nc1
InChIInChI=1S/C20H23N5OS/c1-3-26-14-5-6-16(22-11-14)18-23-24-19(20-8-13(9-20)15(21)10-20)25(18)17-7-4-12(2)27-17/h4-7,11,13,15H,3,8-10,21H2,1-2H3
InChIKeyDWVNVKUJQHCXFY-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.48
Rot. Bonds5

About 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine

4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine (PubChem CID 146282506) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine.

Molecular Properties

Compound Name4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine
PubChem CID146282506
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine
SMILESCCOc1ccc(-c2nnc(C34CC(N)C(C3)C4)n2-c2ccc(C)s2)nc1
InChIInChI=1S/C20H23N5OS/c1-3-26-14-5-6-16(22-11-14)18-23-24-19(20-8-13(9-20)15(21)10-20)25(18)17-7-4-12(2)27-17/h4-7,11,13,15H,3,8-10,21H2,1-2H3
InChIKeyDWVNVKUJQHCXFY-UHFFFAOYSA-N
XLogP3.48
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine?
The IUPAC name of 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine (CID 146282506) is 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine.
What is the SMILES notation for 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine?
The canonical SMILES for 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine is CCOc1ccc(-c2nnc(C34CC(N)C(C3)C4)n2-c2ccc(C)s2)nc1.
What is the InChIKey of 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine?
The InChIKey is DWVNVKUJQHCXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-3-26-14-5-6-16(22-11-14)18-23-24-19(20-8-13(9-20)15(21)10-20)25(18)17-7-4-12(2)27-17/h4-7,11,13,15H,3,8-10,21H2,1-2H3.
What are the key properties of 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine?
4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine has a molecular weight of 381.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]bicyclo[2.1.1]hexan-2-amine is sourced from PubChem (CID 146282506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).